3-tert-butyl-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 412118
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1c(nn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-7-11-18-9(2)14(19-11)10-8-12(23)20-16-13(10)15(17(3,4)5)21-22(16)6/h10H,7-8H2,1-6H3,(H,18,19)(H,20,23)
• InChIKey: SWVPRQNNQVZCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.231004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8477224
• LogD (pH = 7.4): 1.9319491
• Log P: 2.0640478
• 摩尔折射率: 101.8485 cm^3
• 极化性: 33.959717 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3